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Information card for entry 2021999
Preview
| Coordinates | 2021999.cif |
|---|---|
| Structure factors | 2021999.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Methyl-1-(3-methoxyphenyl)-6-phenylpyrimidine-2(1<i>H</i>)-selenone |
|---|---|
| Formula | C18 H16 N2 O Se |
| Calculated formula | C18 H16 N2 O Se |
| SMILES | c1(nc(cc(n1c1cc(ccc1)OC)c1ccccc1)C)=[Se] |
| Title of publication | Effect of the position of a methoxy substituent on the antimicrobial activity and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1<i>H</i>)-selenone derivatives |
| Authors of publication | Żesławska, Ewa; Korona-Głowniak, Izabela; Nitek, Wojciech; Tejchman, Waldemar |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| Pages of publication | 359 - 366 |
| a | 9.467 ± 0.0006 Å |
| b | 10.307 ± 0.0007 Å |
| c | 16.615 ± 0.0009 Å |
| α | 90° |
| β | 106.887 ± 0.004° |
| γ | 90° |
| Cell volume | 1551.32 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0738 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for significantly intense reflections | 15.23 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249908 (current) | 2020-04-01 | cif/ hkl/ Adding structures of 2021998, 2021999, 2022000 via cif-deposit CGI script. |
2021999.cif 2021999.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.